2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

Details

• Internal ID: 56769361-196f-41cf-8d66-819c67590376
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
• InChI: InChI=1S/C19H22ClNO2/c1-13-17-11-19(23-3)18(22-2)10-15(17)8-9-21(13)12-14-4-6-16(20)7-5-14/h4-7,10-11,13H,8-9,12H2,1-3H3
• InChI Key: BCHQOHOZECOGIK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂ClNO₂
• Molecular Weight: 331.80 g/mol
• Exact Mass: 331.1339066 g/mol
• Topological Polar Surface Area (TPSA): 21.70 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.48
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9845	98.45%
Caco-2	+	0.9159	91.59%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4946	49.46%
OATP2B1 inhibitior	-	0.7198	71.98%
OATP1B1 inhibitior	+	0.9316	93.16%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.7000	70.00%
BSEP inhibitior	+	0.7972	79.72%
P-glycoprotein inhibitior	+	0.7534	75.34%
P-glycoprotein substrate	-	0.5349	53.49%
CYP3A4 substrate	+	0.6478	64.78%
CYP2C9 substrate	-	0.7825	78.25%
CYP2D6 substrate	+	0.7740	77.40%
CYP3A4 inhibition	-	0.8824	88.24%
CYP2C9 inhibition	-	0.8131	81.31%
CYP2C19 inhibition	+	0.5073	50.73%
CYP2D6 inhibition	+	0.8746	87.46%
CYP1A2 inhibition	+	0.7152	71.52%
CYP2C8 inhibition	+	0.4638	46.38%
CYP inhibitory promiscuity	-	0.5300	53.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5738	57.38%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9784	97.84%
Skin irritation	-	0.7552	75.52%
Skin corrosion	-	0.9215	92.15%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8501	85.01%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.6217	62.17%
skin sensitisation	-	0.8468	84.68%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8303	83.03%
Acute Oral Toxicity (c)	II	0.5326	53.26%
Estrogen receptor binding	-	0.5145	51.45%
Androgen receptor binding	-	0.5897	58.97%
Thyroid receptor binding	+	0.7095	70.95%
Glucocorticoid receptor binding	+	0.6630	66.30%
Aromatase binding	-	0.6015	60.15%
PPAR gamma	-	0.5953	59.53%
Honey bee toxicity	-	0.7517	75.17%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7400	74.00%
Fish aquatic toxicity	+	0.7846	78.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.48%	96.09%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	96.07%	97.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.30%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.26%	95.89%
CHEMBL2581	P07339	Cathepsin D	90.80%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.05%	94.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.17%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.13%	94.45%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	88.26%	95.34%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	87.59%	91.43%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.49%	95.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.93%	92.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.90%	93.99%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.86%	91.11%
CHEMBL5957	P21589	5'-nucleotidase	86.60%	97.78%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.09%	97.25%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.87%	86.92%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.76%	93.40%
CHEMBL4208	P20618	Proteasome component C5	84.70%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.57%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.52%	96.61%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.48%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.58%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.55%	97.14%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.18%	85.00%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.85%	100.00%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	80.51%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16170
• LOTUS: LTS0149341
• wikiData: Q105100459